[Wannier] Deducing weight of the Wannier function.

[Stepan Tsirkin]

Dear Eleni,

With wannier_plot parameter you may get the full distribution of a Wannier
function in real space on a regular grid as an xsf file. From that file in
principle one can extract any information needed.

A gussian is hardly a meaningful approximation, because normally good
wannier functions decay exponentially for large radius, not exp(-r^2). And
simetimes thety decay only algebraically. Also for p and f states the WF is
actually zero at the center.

Regards,
Stepan Tsirkin.
University of Zurich.
http://wannier-berri.org


пн, 1 мар. 2021 г., 16:25 <elchatz at auth.gr>:

> Hello,
>
> I see a lot of papers that give the weight of the Wannier function as
> a function of distance from the center, and I was wondering if there
> is an easy way to extract this in order to assess localization
> properties. For example, would a gaussian fit from the WF center to a
> radius equal to the spread be a appropriate?
>
> Note that I will also accept any tutorials on this if there exist.
>
> Regards,
>
> Eleni
>
>
> --
> Dr. Eleni Chatzikyriakou
> Computational Physics lab
> Aristotle University of Thessaloniki
> elchatz at auth.gr - tel:+30 2310 998109
>
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